2-(4-Cyanophenoxy)acetic acid
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Basic information
- CAS
1878-82-6- Standard SMILES
N#Cc1ccc(OCC(=O)O)cc1- InChIKey
BJGOCBAHPWALBX-UHFFFAOYSA-N- Molecular formula
- C9H7NO3
- Average molar mass
- 177.16 g/mol
- Monoisotopic mass
- 177.04259309
Names & identifiers
- Preferred name
- 2-(4-Cyanophenoxy)acetic acid
- IUPAC
- 2-(4-cyanophenoxy)acetic acid
- English name
- (4-CYANO-PHENOXY)-ACETIC ACID
- Molecular formula
- C9H7NO3
- Molecular weight
- 177.16
Names & synonyms
2-(4-cyanophenoxy)acetic acidRefChem:457456829-259-5(4-cyanophenoxy)acetic acid1878-82-6(4-Cyano-phenoxy)-acetic acid4-cyanophenoxyacetic acidAcetic acid, 2-(4-cyanophenoxy)-MFCD01250758Acetic acid, (4-cyanophenoxy)-Enamine_0024514-Cyanophenoxy)acetic acid
Show more names
(p-Cyanophenoxy)acetic acid
(4-Cyanophenoxy)aceticAcid4-cyano-phenoxyacetic acid4-cyanophenyloxyacetic acidOprea1_438259SCHEMBL1252411DTXSID30352923BJGOCBAHPWALBX-UHFFFAOYSA-NHMS1400P09
Database identifiers
- CAS
1878-82-6- PubChem CID
- 736097
- DTXSID
DTXSID30352923- EC Number
- 829-259-5
- Nikkaji
- J135.665H
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 70.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 175 · 175-178 °C
- Boiling point
- 309.06 °C · 309.06°C (rough estimate)
- Density
- 1.3312 · 1.3312 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 1 · pK1: 2.93 (25°C)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- RIDADR
- 2811 · UN2811
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Safety data
- ridadr
- UN2811
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Suppliers
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Related reactions
12 records
Compound notes
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